ABSTRACT
This chapter examines a few examples of the use of computer simulation in the design of a final gradient elution separation. These representative cases involve reversed-phase separation, but the same approach can be used for ion-exchange or hydrophobic-interaction chromatography. The use of computer simulation with a number of representative samples — including peptides, proteins, and compounds of nonbiological origin — has also uncovered several new opportunities for the improved use of gradient elution for virtually every sample. The use of computer simulation is now well established as an aid in method development for the high-performance liquid chromatography separation of various samples. This approach is particularly useful for the case of large molecules of biological origin separated by gradient elution. These separations often benefit from the use of complex, multi-segmented gradients, and the development of such gradients generally requires a large number of trial-and-error runs.
